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peptide-descriptors

Provides methods to handle PDB files, to obtain both molecular and strcutural descriptors for peptides.

Current Status

  1. Determine is a peptide is cyclic or linear
  2. Extract side chain angles: phi, psi and tau, theta
  3. Count number of non-cannonicals vs cannonicals
  4. For peptides containing only cannonical amino acids, it calculates:
    • Isoelectric Point at a given pH and pK scale
    • Boman Index at a given scale
    • Aliphatic Index at a given scale
    • Charge at a given pH and pK scale
    • Hydrophobicity at a given scale

Currently working on

  1. Calculate the coulombic charge of peptide
  2. Implementing DFT to calculate properties of non-cannonical amino acids